Geometry & MOs

Info

ID:

232952

PubChem CID:

87577803

Reduced:

ClSF3N4O4H17C22 (1)

Stoich.:

ABC3D4E4F17G22 (1)

Weight, g/mol:

1071.521825

ΔHf, kcal/mol:

-177.8

Dipole, Da:

6.66

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.252290

Charge, e:

 0

Chem-info

IUPAC name:

2-[3-[benzyl-[(4-methoxyphenyl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid;(4S)-3-[3-[benzyl-[(4-nitrophenyl)methyl]amino]propyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylic acid

Drug info:

PubChemData

Smile

CC1C2=C(C(=CN=C2)CC(=O)NC3=NC(=CS3)C4=CC(=C(C=C4)Cl)OC(F)(F)F)C(=O)C(N1[O-])C

DOS

IR

Vibrations